**Project ID:** plumID:20.017

**Source:** beaded-helix/helix_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.plumed.dat

**Originally used with PLUMED version:** 2.7

**Stable:** zipped raw stdout - zipped raw stderr - stderr

**Master:** zipped raw stdout - zipped raw stderr - stderr

#UNITS LENGTH=A TIME=fs ENERGY=kcal/molb1:GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1the numerical indexes for the set of atoms in the groupb2:GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=12the numerical indexes for the set of atoms in the groupcas:GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1-12the numerical indexes for the set of atoms in the groupdend:DISTANCECalculate the distance between a pair of atoms. More detailsATOMS=the pair of atom that we are calculating the distance betweenb1,b2rg:GYRATIONCalculate the radius of gyration, or other properties related to it. More detailsTYPE=RADIUSThe type of calculation relative to the Gyration Tensor you want to performATOMS=the group of atoms that you are calculating the Gyration Tensor forcasen:ENERGYCalculate the total potential energy of the simulation box. More details

#The conversion factor is 69.4786 pN = 1 kcal/mol/Angstrom

#0 pN to 100 pNf:FISSTCompute and apply the optimal linear force on an observable to enhance sampling of conformational distributions over a range of applied forces. More detailsMIN_FORCE=-2.0Minimum force (per CV) to use for samplingMAX_FORCE=8.0Maximum force (per CV) to use for samplingPERIOD=200Steps corresponding to the learning rateNINTERPOLATE=31Number of grid points on which to do interpolationARG=the input for this action is the scalar output from one or more other actionsdendOUT_RESTART=helix_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.restart.txtOutput file for all information needed to continue FISST simulationOUT_OBSERVABLE=helix_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.observable.txtOutput file putting weights needed to compute observables at different force valuesOBSERVABLE_FREQ=1000CENTER=0The CV value at which the applied bias energy will be zeroKBT=1The system temperature in units of KB*TPrint quantities to a file. More detailsARG=the input for this action is the scalar output from one or more other actionsdend,rg,en,f.dend_fbar,f.bias,f.force2FILE=helix_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.en.colvar.txtthe name of the file on which to output these quantitiesSTRIDE=5000the frequency with which the quantities of interest should be output